2,2-bis(2-isocyanatoethyl)-1,3-dithiolane

C9H12N2O2S2 — CID 87478247

IUPAC2,2-bis(2-isocyanatoethyl)-1,3-dithiolane
SMILESO=C=NCCC1(CCN=C=O)SCCS1
InChIInChI=1S/C9H12N2O2S2/c12-7-10-3-1-9(2-4-11-8-13)14-5-6-15-9/h1-6H2
InChIKeyAGIIOJYSDSINGF-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.61
Rot. Bonds6

About 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane

2,2-bis(2-isocyanatoethyl)-1,3-dithiolane (PubChem CID 87478247) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane.

Molecular Properties

Compound Name2,2-bis(2-isocyanatoethyl)-1,3-dithiolane
PubChem CID87478247
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name2,2-bis(2-isocyanatoethyl)-1,3-dithiolane
SMILESO=C=NCCC1(CCN=C=O)SCCS1
InChIInChI=1S/C9H12N2O2S2/c12-7-10-3-1-9(2-4-11-8-13)14-5-6-15-9/h1-6H2
InChIKeyAGIIOJYSDSINGF-UHFFFAOYSA-N
XLogP1.61
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane?
The IUPAC name of 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane (CID 87478247) is 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane.
What is the SMILES notation for 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane?
The canonical SMILES for 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane is O=C=NCCC1(CCN=C=O)SCCS1.
What is the InChIKey of 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane?
The InChIKey is AGIIOJYSDSINGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c12-7-10-3-1-9(2-4-11-8-13)14-5-6-15-9/h1-6H2.
What are the key properties of 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane?
2,2-bis(2-isocyanatoethyl)-1,3-dithiolane has a molecular weight of 244.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-isocyanatoethyl)-1,3-dithiolane is sourced from PubChem (CID 87478247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).